2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(fluoren-9-ylideneamino)acetamide

C23H19BrN2OS — CID 2353629

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(fluoren-9-ylideneamino)acetamide
SMILESCc1cc(SCC(=O)NN=C2c3ccccc3-c3ccccc32)c(C)cc1Br
InChIInChI=1S/C23H19BrN2OS/c1-14-12-21(15(2)11-20(14)24)28-13-22(27)25-26-23-18-9-5-3-7-16(18)17-8-4-6-10-19(17)23/h3-12H,13H2,1-2H3,(H,25,27)
InChIKeyYCCVZNAHXJAGHZ-UHFFFAOYSA-N
MW451.39 g/mol
LogP5.71
Rot. Bonds4

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(fluoren-9-ylideneamino)acetamide

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(fluoren-9-ylideneamino)acetamide (PubChem CID 2353629) has the molecular formula C23H19BrN2OS and a molecular weight of 451.39 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(fluoren-9-ylideneamino)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(fluoren-9-ylideneamino)acetamide
PubChem CID2353629
Molecular FormulaC23H19BrN2OS
Molecular Weight451.39 g/mol
Exact Mass450.04
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(fluoren-9-ylideneamino)acetamide
SMILESCc1cc(SCC(=O)NN=C2c3ccccc3-c3ccccc32)c(C)cc1Br
InChIInChI=1S/C23H19BrN2OS/c1-14-12-21(15(2)11-20(14)24)28-13-22(27)25-26-23-18-9-5-3-7-16(18)17-8-4-6-10-19(17)23/h3-12H,13H2,1-2H3,(H,25,27)
InChIKeyYCCVZNAHXJAGHZ-UHFFFAOYSA-N
XLogP5.71
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.39
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(fluoren-9-ylideneamino)acetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(fluoren-9-ylideneamino)acetamide (CID 2353629) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(fluoren-9-ylideneamino)acetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(fluoren-9-ylideneamino)acetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(fluoren-9-ylideneamino)acetamide is Cc1cc(SCC(=O)NN=C2c3ccccc3-c3ccccc32)c(C)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(fluoren-9-ylideneamino)acetamide?
The InChIKey is YCCVZNAHXJAGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2OS/c1-14-12-21(15(2)11-20(14)24)28-13-22(27)25-26-23-18-9-5-3-7-16(18)17-8-4-6-10-19(17)23/h3-12H,13H2,1-2H3,(H,25,27).
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(fluoren-9-ylideneamino)acetamide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(fluoren-9-ylideneamino)acetamide has a molecular weight of 451.39 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(fluoren-9-ylideneamino)acetamide is sourced from PubChem (CID 2353629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).